ACCESSION: MSBNK-BAFG-CSL23111011608
RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Estrone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₂O₂
CH$EXACT_MASS: 270.162
CH$SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
CH$LINK: CAS 53-16-7
CH$LINK: INCHIKEY DNXHEGUUPJUMQT-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.224 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a59-0910000000-9501d741b11dc220b152
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  43.0178 15.5 33
  55.0176 7.4 15
  65.0381 5.9 12
  67.0541 28.7 61
  69.0697 5.4 11
  71.049 19.6 42
  77.0382 41.4 88
  79.0538 61.8 132
  81.0698 74 158
  85.0648 6.2 13
  91.0536 67.2 144
  93.07 42.5 91
  95.085 20.7 44
  103.0538 29.4 63
  105.0693 130.4 279
  107.0488 68.5 146
  107.0843 25.1 53
  109.1008 15.2 32
  111.0804 6 12
  115.0536 67.3 144
  116.0615 37.4 80
  117.0691 24.4 52
  119.0846 7.2 15
  121.0648 30.7 65
  121.1004 5.9 12
  127.0538 48.8 104
  128.0613 50.3 107
  129.0692 45.3 97
  131.0829 100.1 214
  132.0562 14.5 31
  133.0641 408.2 875
  141.0691 127.3 273
  142.0766 4.7 10
  143.0846 8 17
  144.0561 140.6 301
  145.0643 130.3 279
  147.0799 37.3 80
  152.0612 14 30
  153.0689 34.7 74
  154.0768 12 25
  155.0845 24 51
  157.0641 465.6 999
  158.0725 14.8 31
  159.0797 354.7 761
  161.0966 7.3 15
  165.0692 61.6 132
  166.0768 5.8 12
  167.0846 35.9 77
  169.0686 24.1 51
  169.0996 9.1 19
  170.0712 17.3 37
  171.0803 83.2 178
  172.0879 18.4 39
  173.0961 37.4 80
  177.0677 5.6 12
  178.0765 24.2 51
  179.085 89.1 191
  181.0639 49.4 105
  181.1008 6.5 13
  182.0717 84.9 182
  183.08 135.8 291
  184.0881 33 70
  185.096 68.9 147
  193.1001 13.3 28
  194.0708 6.6 14
  195.08 24.7 52
  196.0879 32.6 69
  197.0959 197.8 424
  198.1037 93.9 201
  199.1109 6 12
  201.1279 36.4 78
  209.0951 31.5 67
  210.1026 9.7 20
  211.1118 92.4 198
  212.1186 18 38
  213.1274 91.7 196
  223.1087 6.5 13
  224.1192 5.6 12
  225.1276 21.2 45
  238.1354 9.9 21
  253.1589 111.9 240
  271.1707 26.6 57
//